ChemSpider 2D Image | [1-({[(1R,3S)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(~2~H_6_)-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid | C35H30D6ClNO4S

[1-({[(1R,3S)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(2H6)-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid

  • Molecular FormulaC35H30D6ClNO4S
  • Average mass608.220 Da
  • Monoisotopic mass607.243042 Da
  • ChemSpider ID58782103

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1-({[(1R,3S)-1-{3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(2H6)-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]essigsäure [German] [ACD/IUPAC Name]
[1-({[(1R,3S)-1-{3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(2H6)-2-propanyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid [ACD/IUPAC Name]
Cyclopropaneacetic acid, 1-[[[(1R,3S)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxy-3-[2-[1-hydroxy-1-(methyl-d3)ethyl-2,2,2-d3]phenyl]propyl]thio]methyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 787.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 430.3±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 175.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 7879.57
ACD/KOC (pH 5.5): 12572.03
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 125.96
ACD/KOC (pH 7.4): 200.98
Polar Surface Area: 116 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 459.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement